MMsINC Database Search


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MMsINC code: MMs00848161

Type: Neutral
Formula: C₁₅H₁₇NO₅S

SMILES:

S1CCC(NC(=O)c2ccc(OC)cc2OC)=C1C(OC)=O

InChI:

InChI=1/C15H17NO5S/c1-19-9-4-5-10(12(8-9)20-2)14(17)16-11-6-7-22-13(11)15(18)21-3/h4-5,8H,6-7H2,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.605 kcal/mol

Physical Properties
Molecular Weight: 323.369 g/mol	logS: -3.6995	SlogP: 1.9551	Reactive groups: 0

Topological Properties
Globularity: 0.0170827	Sterimol/B1: 2.28798	Sterimol/B2: 2.63926	Sterimol/B3: 2.77633
Sterimol/B4: 8.69669	Sterimol/L: 14.8211

Surface and Volume Properties
Accessible surface: 567.682	Positive charged surface: 428.635	Negative charged surface: 139.047	Volume: 289.375
Hydrophobic surface: 453.691	Hydrophilic surface: 113.991

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.